Molecule FYI-1014598

A

Molecule Summary:

ID: FYI-1014598
Names:
InChIKey: QTTNOSKSLATGQB-UHFFFAOYSA-N
SMILES: O=C(O)CCc2c1Cc5[nH]c(Cc4[nH]c(Cc3[nH]c(Cc([nH]1)c2CC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c4CC(=O)O)c(CCC(=O)O)c5CC(=O)O

Received at FYIcenter.com on: 2025-05-02

Molecule ID: FYI-1014598 Edit

Molecule Structure InChIKey: QTTNOSKSLATGQB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCc2c1Cc5[nH]c(Cc4[nH]c(Cc3[nH]c(Cc([nH]1)c2CC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c4CC(=O)O)c(CCC(=O)O)c5CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014598
FYIcenter.com

 60 64  0  0  0  0  0  0  0  0999 V2000
    6.6350    8.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    8.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    7.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    7.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    6.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    5.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972    6.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    5.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547    6.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5100    8.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7886    8.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458   10.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628   10.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    9.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4605   11.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030   11.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   12.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   11.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478   10.1465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   11.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   13.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   14.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   13.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8828   13.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499   14.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204   15.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   16.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   16.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6797   10.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   12.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   12.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4587   13.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9852    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    8.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3488    8.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3783    6.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5161    8.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    4.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487    5.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366    6.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555    5.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2811    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2522    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0559    0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    5.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    7.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    9.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   10.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   12.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  1  1  0  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 16  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
 38 15  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 40  1  0  0  0  0
 43 10  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 44  1  0  0  0  0
 47  9  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 52  4  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 53  1  0  0  0  0
 56  3  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  2  0  0  0  0
 60 58  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014598-3D
FYIcenter.com

104108  0  0  0  0  0  0  0  0999 V2000
    2.2572   -1.4864   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.2696   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.3499    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.6602   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    0.6124   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    1.6176   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    1.2788   -2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -0.0446   -3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760   -0.4012   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654    0.1064   -3.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283   -0.3405   -2.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4437    0.0904   -3.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8394    1.4580   -3.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3517    2.5739   -3.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7565    3.7154   -3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2739    5.0564   -3.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    5.4507   -2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    4.8951   -3.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781    5.3773   -2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    4.9151   -3.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    3.5302   -2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    2.4414   -3.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    3.0655   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    3.9864   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3541    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    3.2267    0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    2.8808    1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    6.3393   -1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.1641   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    8.4812   -1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    9.3298   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    9.2752   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   10.1159    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5562    6.3901   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355    7.2721   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420    8.2008   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4754    9.3111   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598    7.6600    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383    3.3333   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467    4.2665   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721    4.2138   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4692    5.2223   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272    6.0239    0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8198    5.1711   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6955    1.8859   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5294    0.9844   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2868    1.1134    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1666    0.9427    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0059    1.3553    0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941   -1.2057   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004   -1.9324   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7265   -3.4535   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0164   -4.0611   -2.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993   -3.5442   -3.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964   -5.3075   -2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431   -1.2420   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525   -2.0713   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584   -2.3242    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -3.4370    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -1.2150    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.3337    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    1.6623   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.3462   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.3985   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.7151    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214    0.0214   -4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853   -0.8451   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175    0.7093   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3463    0.1217   -4.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2292   -0.6434   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    2.5548   -4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1768    5.0056   -4.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0243    5.8308   -3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    4.2329   -4.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    4.9143   -4.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    5.6293   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    2.4911   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    4.6362   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    4.6523   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    3.0150    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    7.3240   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    6.5905   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    8.3079   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447    9.0422   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031   10.0174   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0917    7.8909   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    6.6463   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876    6.7403    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0012    4.0579   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0332    5.2946   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2229    4.4423   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2399    3.2268   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2139    4.4762   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843    1.1949   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3736   -0.0659   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4157    1.4739   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6923   -1.5670   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136   -1.6441   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394   -3.7908   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4577   -3.8557   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074   -5.6147   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -3.0403   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -1.5984   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -0.4087    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 61  1  0  0  0  0
  4  5  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5  6  1  0  0  0  0
  5 64  1  0  0  0  0
  5 65  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 10  1  0  0  0  0
  9 56  2  0  0  0  0
 10 11  1  0  0  0  0
 10 68  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  2  0  0  0  0
 12 13  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  2  0  0  0  0
 14 15  1  0  0  0  0
 14 71  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  2  0  0  0  0
 16 17  1  0  0  0  0
 16 72  1  0  0  0  0
 16 73  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  2  0  0  0  0
 18 19  1  0  0  0  0
 18 74  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 77  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 80  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 31  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 88  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 42  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 93  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 94  1  0  0  0  0
 46 95  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 96  1  0  0  0  0
 50 51  1  0  0  0  0
 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 51 97  1  0  0  0  0
 51 98  1  0  0  0  0
 52 53  1  0  0  0  0
 52 99  1  0  0  0  0
 52100  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55101  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57102  1  0  0  0  0
 57103  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60104  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 1268👍, 0💬